Basic information
- CAS
67832-11-5- Standard SMILES
Cc1cc(Br)ccc1C#N- InChIKey
LPEBMDFRIKYFCF-UHFFFAOYSA-N- Molecular formula
- C8H6BrN
- Average molar mass
- 196.04 g/mol
- Monoisotopic mass
- 194.96836129
Names & identifiers
- Preferred name
- 4-Bromo-2-methylbenzonitrile
- IUPAC
- 4-bromo-2-methylbenzonitrile
- English name
- 4-Bromo-2-methylbenzonitrile
- Molecular formula
- C8H6BrN
- Molecular weight
- 196.04
Names & synonyms
4-Bromo-2-methylbenzonitrile67832-11-5DTXSID30218075NSC 229305RefChem:98094DTXCID50140566629-186-7LPEBMDFRIKYFCF-UHFFFAOYSA-N5-Bromo-2-cyanotoluenebenzonitrile, 4-bromo-2-methyl-MFCD000414614-Bromo-2-Methyl-Benzonitrile
Show more names
TIMTEC-BB SBB0058324-Bromo-2-Methylbenzonitrile97%4-Bromo-1-cyano-2-methylbenzene4-Bromo-2-methylbenzonitrile >4-Bromo-2-methylbenzonitrile 97%4-Bromo-2-methylbenzonitrile ,98%5-Bromo-2-cyanotoluene, 4-Bromo-o-tolunitrile
4-bromo-methylbenzonitrile4-bromo-2-methyl benzonitrileAKOS007930426CS-W002196AC-4035PS-8274SY0163494-bromo-2-methylbenzenecarbonitrile
Database identifiers
- CAS
67832-11-5- PubChem CID
- 144267
- DTXSID
DTXSID30218075- EC Number
- 629-186-7
- Nikkaji
- J267.408D
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 158
Physicochemical properties
- Melting point
- 65 · 65-69 °C
- Boiling point
- 228.5 °C · 228.5°C (rough estimate)
- Density
- 1.5466 · 1.5466 (rough estimate)
- refractive index
- 1.655 · 1.6550 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystaline
- color
- White to Light yellow
- Water Solubility
- insoluble
- BRN
- 2574103 · 2574103
- InChI
- InChI=1S/C8H6BrN/c1-6-4-8(9)3-2-7(6)5-10/h2-4H,1H3
- InChIKey
- LPEBMDFRIKYFCF-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=C(Br)C=C1C
- CAS DataBase Reference
- 67832 · 67832-11-5(CAS DataBase Reference)
- NIST Chemistry Reference
- 4 · 4-Bromo-2-methylbenzonitrile(67832-11-5)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (95.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (95.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 3439
- hs_code
- 29269090
- risk_code
- 22-36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 36/37/39-26-22-37/39
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Applications
Uses4-Bromo-2-methylbenzonitrile serves as a precursor for synthesizing 1,3,5-tris(4-bromo-2-methylphenyl)triazine under acid-catalyzed conditions with triflic acid[1]. The compound is reduced using borane–tetrahydrofuran complex to yield 4-bromo-2-methylbenzylamine[2].
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
65 records
Compound notes
Loading…